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Tutorials and Examples

Automated Single Crystal Structure Solution Using Sir97

Basic run-through of Refining and Quality Checking of an Inorganic Structure with Sir97

The CCP14 Homepage is at http://www.ccp14.ac.uk

[Tutorials page] | [Sir97 Tutorial Index]

Click here to obtain the csti.hkl Analytical Absorption Corrected FoSQ (HKLF 4) HKL data.

Answer from Sirware team on the ability to just use Sir97 for structure refinement and ability to import a shelx file

Overall it is possible just to use Sir97 for Structure refinement.
%struct Cstisilicate
%job
%data
 cell   13.386  7.423 15.134  90 107.71  90
 spacegroup  c 2/c
 content     cs 8 o 60  si 24  ti 4
 reflections    csti.hkl
 format  (3i4,2f8.2)
 Fosquare
 wave Mo
%normal
%fourie
 fragment atoms.dat
 recycle 0
%menu
%end

The file "atoms.dat" contains the Dirdif solution:

      Specie X  Y  Z  [B]
i.e.

cs       0.11742   0.24082   0.40874  0.5
ti       0.25000   0.25000   0.00000  0.5
si      -0.00159   0.23204  -0.14521  0.5
si       0.32507   0.43041  -0.17053  0.5
si       0.34397   0.03826  -0.14276  0.5
o        0.38231   0.23392  -0.17581  0.5
o        0.30131   0.05257  -0.05820  0.5
o        0.10809   0.19559  -0.07492  0.5
o        0.25250  -0.03613  -0.22988  0.5
o        0.00000   0.26348  -0.25000  0.5
o        0.23947   0.07478   0.09150  0.5
o        0.42304   0.54841  -0.15646  0.5
o        0.44798  -0.07915  -0.12709  0.5
o        0.34989   0.22658  -0.24012  0.5

"if B is not supplied the Wilson B is used.
The directive "recycle 0" is used to avoid the automatic
L.S procedure. With the %menu command you can use the graphic
interface to refine the structure."


Least Squares Refinement












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